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DOE OSTI2020

Materials Data on CaAl2(SiO5)2 by Materials Project

CaAl2(SiO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.82 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one O atom. The O–O bond length is 1.24 Å. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(SiO5)2 by Materials Project

CaAl2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO5 trigonal bipyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with two equivalent SiO5 trigonal bipyramids. There is two shorter (1.86 Å) and four longer (1.97 Å) Al–O bond length. Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Si–O bond distances ranging from 1.68–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a distorted water-like geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Al and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a T-shaped geometry to two Al and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(SiO5)2 by Materials Project

CaAl2(SiO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with six equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ca–O bond distances ranging from 2.38–2.51 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom.

36 MATERIALS SCIENCE↗